Crystallography Open Database

Information card for entry 1566390

Preview

Coordinates	1566390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 B2 F8 Fe N10 O
Calculated formula	C24 H24 B2 F8 Fe N10 O
Title of publication	Co-crystallisation as a Modular Approach to the Discovery of Spin-Crossover Materials
Authors of publication	Birchall, Lee; Truccolo, Giada; Jackson, Lewis; Shepherd, Helena Jane
Journal of publication	Chemical Science
Year of publication	2022
a	20.4712 ± 0.0002 Å
b	17.3086 ± 0.0001 Å
c	18.6657 ± 0.0002 Å
α	90°
β	113.286 ± 0.001°
γ	90°
Cell volume	6075.04 ± 0.11 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
273036 (current)	2022-02-19	cif/ Adding structures of 1566379, 1566380, 1566381, 1566382, 1566383, 1566384, 1566385, 1566386, 1566387, 1566388, 1566389, 1566390, 1566391, 1566392, 1566393, 1566394, 1566395, 1566396, 1566397, 1566398, 1566399, 1566400, 1566401, 1566402 via cif-deposit CGI script.	1566390.cif